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(3E)-4-Ethoxy-1,1,1-Trifluoro-3-Buten-2-One
CAS: 59938-06-6 | C6H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59938-06-6
Molecular Formula:
C6H7F3O2
Molecular Mass:
168.11 g/mol
Names and Synonyms:
(3E)-4-Ethoxy-1,1,1-Trifluoro-3-Buten-2-One
3-Buten-2-one, 4-ethoxy-1,1,1-trifluoro-, (3E)-
3-Buten-2-one, 4-ethoxy-1,1,1-trifluoro-, (E)-
(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
(3E)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
trans-4-Ethoxy-1,1,1-trifluoro-3-butene-2-one
(E)-4-Ethoxy-1,1,1-trifluoro-but-3-en-2-one
(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
Identifiers:
SMILES:
CCO/C=C/C(=O)C(F)(F)F
InChI:
InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.11399999999998 g/mol | RDKit | |
| 168.039814124 g/mol | RDKit | |
| Canonical SMILES | O=C(C=COCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=YKYIFUROKBDHCY-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | (3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.668 | RDKit |
| Molar Refractivity | 31.82799999999999 | RDKit |
